MMsINC Database Search


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MMsINC code: MMs00108756

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

Oc1ccccc1CNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0208 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.60873	SlogP: 3.147	Reactive groups: 0

Topological Properties
Globularity: 0.0589245	Sterimol/B1: 2.21845	Sterimol/B2: 2.54297	Sterimol/B3: 4.38081
Sterimol/B4: 4.56992	Sterimol/L: 15.8162

Surface and Volume Properties
Accessible surface: 474.551	Positive charged surface: 280.567	Negative charged surface: 193.985	Volume: 230.375
Hydrophobic surface: 360.301	Hydrophilic surface: 114.25

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.